Modeling and Simulation Tools for Predicting Hypergolicity in Energetic Ionic Liquids

Period of Performance: 07/17/2009 - 04/23/2010

$100K

Phase 1 SBIR

Recipient Firm

Wasatch Molecular, Inc.
825 N. 300 W. Suite W003
Salt Lake City, UT 84103
Principal Investigator

Abstract

Molecular dynamics simulations using reactive (ReaxFF) and highly accurate non-reactive (APPLE&P) force fields will be utilized in molecular dynamics simulation study of mechnanisms and structure-property relations of hypergolicity in ionic liquids. Specific attention will be dedicated to establishing correlations between chemical and physical characteristics of ionic liquid/oxidizer mixtures. BENEFITS: This project will produce new technology and simulation methods/software that would allow to investigate and predict hypergolicity of mixture of where fuel component is ionic liquid. These tools will allow efficient design of novel hypergolic formulations with desired chemical and physical properties.